Vibrational thermodynamics of materials

B Fultz - Progress in Materials Science, 2010 - Elsevier
The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …

Linear response approach to the calculation of the effective interaction parameters in the method

M Cococcioni, S De Gironcoli - Physical Review B—Condensed Matter and …, 2005 - APS
In this work we reexamine the LDA+ U method of Anisimov and co-workers in the framework
of a plane-wave pseudopotential approach. A simplified rotational-invariant formulation is …

and cerium: calculations of ground-state parameters

B Amadon, F Jollet, M Torrent - Physical Review B—Condensed Matter and …, 2008 - APS
In this paper, we present a study of the β phase of cerium. We show that this is a correlated
phase like γ cerium. Their structural parameters and the antiferromagnetic ground state of β …

Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications

LV Pourovskii, B Amadon, S Biermann… - Physical Review B …, 2007 - APS
We present a simple implementation of the dynamical mean-field-theory approach to the
electronic structure of strongly correlated materials. This implementation achieves full self …

The puzzle of the and other phase transitions in cerium

AV Nikolaev, AV Tsvyashchenko - Physics-Uspekhi, 2012 - iopscience.iop.org
The puzzle of the \\gamma\\to\\alpha and other phase transitions in cerium Page 1 Physics-Uspekhi
REVIEWS OF TOPICAL PROBLEMS The puzzle of the and other phase transitions in …

The Transition of Cerium Is Entropy Driven

B Amadon, S Biermann, A Georges, F Aryasetiawan - Physical review letters, 2006 - APS
We emphasize, on the basis of experimental data and theoretical calculations, that the
entropic stabilization of the γ phase is the main driving force of the α-γ transition of cerium in …

Self-interaction correction in multiple scattering theory

M Lüders, A Ernst, M Däne, Z Szotek, A Svane… - Physical Review B …, 2005 - APS
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD)
approximation, based on multiple scattering theory, which implements self-interaction …

The Transition in Ce: A Theoretical View from Optical Spectroscopy

K Haule, V Oudovenko, SY Savrasov, G Kotliar - Physical review letters, 2005 - APS
Using a novel approach to calculate optical properties of strongly correlated systems, we
address the old question of the physical origin of the α→ γ transition in Ce. We find that the …

Thermodynamics of the Ce transition: Density-functional study

Y Wang, LG Hector Jr, H Zhang, SL Shang… - Physical Review B …, 2008 - APS
We investigate the Cerium γ–α isostructural phase transition by explicitly incorporating finite
temperature mixing of the Ce nonmagnetic and magnetic states. Unique to our approach is …

Thermal signatures of the Kondo volume collapse in cerium

MJ Lipp, D Jackson, H Cynn, C Aracne, WJ Evans… - Physical Review Letters, 2008 - APS
X-ray diffraction measurements of cerium in the vicinity of the isostructural γ-α transition have
been performed with high precision and accuracy from room temperature to almost 800 K …